Detailed information for compound 1252664

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 488.444 | Formula: C22H26BrN5OS
  • H donors: 0 H acceptors: 3 LogP: 4.15 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cn1c(SCCCN2CCC3(C2)CCc2c3cccc2Br)nnc1c1ocnc1C
  • InChi: 1S/C22H26BrN5OS/c1-15-19(29-14-24-15)20-25-26-21(27(20)2)30-12-4-10-28-11-9-22(13-28)8-7-16-17(22)5-3-6-18(16)23/h3,5-6,14H,4,7-13H2,1-2H3
  • InChiKey: MGQKWJNIGIMBFF-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens potassium voltage-gated channel, subfamily H (eag-related), member 2 Starlite/ChEMBL References
Homo sapiens dopamine receptor D3 Starlite/ChEMBL References
Homo sapiens dopamine receptor D2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus multilocularis potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) voltage and ligand gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum Potassium voltage-gated channel subfamily H member 2, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus granulosus potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi hypothetical protein dopamine receptor D3 400 aa 392 aa 19.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma brucei Polypeptide deformylase 1 0.0179 0.3262 0.4443
Brugia malayi histone deacetylase 3 (HD3) 0.0252 0.4932 0.9235
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0252 0.4932 1
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0179 0.3262 0.4443
Trypanosoma cruzi histone deacetylase, putative 0.0269 0.5329 1
Schistosoma mansoni histone deacetylase hda2 0.0108 0.1609 0.2626
Brugia malayi Histone deacetylase 1 0.0252 0.4932 0.9235
Plasmodium falciparum histone deacetylase 2 0.0269 0.5329 0.0784
Brugia malayi histone deacetylase 11 0.0108 0.1609 0.2836
Toxoplasma gondii histone deacetylase HDAC1 0.0269 0.5329 0.4433
Trypanosoma brucei histone deacetylase, putative 0.0269 0.5329 1
Echinococcus multilocularis histone deacetylase 7 0.0269 0.5329 0.9719
Echinococcus granulosus histone deacetylase 1 0.0252 0.4932 0.8975
Trypanosoma brucei histone deacetylase 4 0.0269 0.5329 1
Loa Loa (eye worm) hypothetical protein 0.0161 0.2824 0.53
Brugia malayi histone deacetylase 1 (HD1) 0.0252 0.4932 0.9235
Plasmodium vivax histone deacetylase 1, putative 0.0252 0.4932 0.3959
Leishmania major histone deacetylase, putative 0.0252 0.4932 0.8077
Trichomonas vaginalis histone deacetylase, putative 0.0252 0.4932 1
Schistosoma mansoni histone deacetylase 0.0252 0.4932 0.8956
Plasmodium vivax histone deacetylase 2, putative 0.0269 0.5329 0.4433
Mycobacterium leprae PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) 0.047 1 0.5
Echinococcus granulosus histone deacetylase 8 0.0108 0.1609 0.2757
Giardia lamblia Histone deacetylase 0.0252 0.4932 0.5
Entamoeba histolytica histone deacetylase, putative 0.0252 0.4932 0.5
Onchocerca volvulus Histone deacetylase 10 homolog 0.0108 0.1609 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0252 0.4932 1
Echinococcus multilocularis histone deacetylase 8 0.0108 0.1609 0.2757
Echinococcus granulosus histone deacetylase 7 0.0269 0.5329 0.9719
Plasmodium falciparum histone deacetylase, putative 0.0269 0.5329 0.0784
Trypanosoma cruzi histone deacetylase, putative 0.0269 0.5329 1
Echinococcus multilocularis histone deacetylase 3 0.0252 0.4932 0.8975
Leishmania major histone deacetylase, putative 0.0252 0.4932 0.8077
Plasmodium vivax peptide deformylase, putative 0.047 1 1
Leishmania major histone deacetylase, putative 0.0269 0.5329 1
Echinococcus granulosus histone deacetylase 3 0.0252 0.4932 0.8975
Echinococcus multilocularis histone deacetylase 6 0.0275 0.5479 1
Brugia malayi Histone deacetylase family protein 0.0269 0.5329 1
Loa Loa (eye worm) histone deacetylase 1 0.0252 0.4932 0.9254
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0252 0.4932 1
Echinococcus granulosus histone deacetylase 0.0269 0.5329 0.9719
Schistosoma mansoni histone deacetylase 0.0252 0.4932 0.8956
Schistosoma mansoni histone deacetylase 4 5 0.0269 0.5329 0.9714
Loa Loa (eye worm) hypothetical protein 0.0108 0.1609 0.302
Echinococcus multilocularis histone deacetylase 6 0.0269 0.5329 0.9719
Echinococcus granulosus histone deacetylase 6 0.0275 0.5479 1
Schistosoma mansoni histone deacetylase 1 2 3 0.0108 0.1609 0.2626
Trichomonas vaginalis histone deacetylase, putative 0.0252 0.4932 1
Trypanosoma brucei Peptide deformylase 2 0.0179 0.3262 0.4443
Echinococcus granulosus histone deacetylase 6 0.0269 0.5329 0.9719
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0252 0.4932 1
Trypanosoma cruzi histone deacetylase 1, putative 0.0252 0.4932 0.8931
Trypanosoma cruzi Peptide deformylase 2, putative 0.0179 0.3262 0.4443
Trichomonas vaginalis histone deacetylase, putative 0.0252 0.4932 1
Loa Loa (eye worm) histone deacetylase 7A 0.0269 0.5329 1
Loa Loa (eye worm) histone deacetylase 11 0.0108 0.1609 0.302
Loa Loa (eye worm) hypothetical protein 0.0252 0.4932 0.9254
Schistosoma mansoni histone deacetylase 4 5 0.0269 0.5329 0.9714
Echinococcus multilocularis histone deacetylase 1 0.0252 0.4932 0.8975
Leishmania major histone deacetylase, putative 0.0269 0.5329 1
Toxoplasma gondii hypothetical protein 0.047 1 1
Plasmodium vivax histone deacetylase, putative 0.0269 0.5329 0.4433
Trypanosoma cruzi histone deacetylase, putative 0.0269 0.5329 1
Trichomonas vaginalis histone deacetylase, putative 0.0252 0.4932 1
Echinococcus granulosus histone deacetylase 6 0.0269 0.5329 0.9719
Schistosoma mansoni histone deacetylase hda2 0.0275 0.5479 1
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0179 0.3262 0.4443
Trypanosoma cruzi histone deacetylase 1, putative 0.0252 0.4932 0.8931
Treponema pallidum polypeptide deformylase (def) 0.047 1 0.5
Plasmodium falciparum peptide deformylase 0.047 1 1
Toxoplasma gondii histone deacetylase HDAC2 0.0252 0.4932 0.3959
Wolbachia endosymbiont of Brugia malayi peptide deformylase 0.047 1 0.5
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) 0.047 1 0.5
Echinococcus multilocularis histone deacetylase 6 0.0269 0.5329 0.9719
Brugia malayi Histone deacetylase family protein 0.0269 0.5329 1
Trichomonas vaginalis histone deacetylase, putative 0.0252 0.4932 1
Loa Loa (eye worm) hypothetical protein 0.0167 0.2974 0.5582
Trypanosoma cruzi Peptide deformylase 2, putative 0.0179 0.3262 0.4443
Trypanosoma brucei histone deacetylase 1 0.0252 0.4932 0.8931
Echinococcus multilocularis histone deacetylase 0.0269 0.5329 0.9719
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.0136 0.0256
Loa Loa (eye worm) histone deacetylase 0.0269 0.5329 1
Toxoplasma gondii histone deacetylase HDAC3 0.0252 0.4932 0.3959
Trypanosoma brucei histone deacetylase 3 0.0269 0.5329 1
Loa Loa (eye worm) histone deacetylase 3 0.0252 0.4932 0.9254
Mycobacterium ulcerans peptide deformylase 0.047 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 6.2 Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay ChEMBL. 20839775
Ki (functional) = 6.6 Antagonist activity at human dopamine D2L receptor expressed in CHO cells assessed as inhibition of quinelorane-induced [35S]GTPgammaS binding ChEMBL. 20839775
Ki (functional) = 8.1 Antagonist activity at human dopamine D3 expressed in CHO cells assessed as inhibition of quinelorane-induced [35S]GTPgammaS binding ChEMBL. 20839775

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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